Standard Compound Records

Database Entry: cq_10519

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Citrulline
Synonyms:D-Citrulline;D-Ornithine,N5-(aminocarbonyl)-(9CI);Ornithine, N5-carbamoyl-, D- (8CI);NSC 206276
Molecular Weight:175.18572
Formula:C6H13N3O3
CAS:13594-51-9
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|L-CITRULLINE|
UM-BBD ID:
BMRB ID:|D_citrulline|

NMR related

MMCD Experimental_NMR: expnmr_00194 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4211625,15,1655175.0N_AN_A175.7
2N181325,4,577N_AN_AN_AN_A
3C3252018,21,24,134455.5N_AN_A55.7
4C2241925,23,11,122230.3N_AN_A28.9
5C2231824,22,9,101123.8N_AN_A26.1
6C2221723,19,7,83341.8N_AN_A40.4
7N191422,20,699N_AN_AN_AN_A
8C4201519,14,1766162.5N_AN_A162.7
9O149201212N_AN_AN_AN_A
10N171220,2,388N_AN_AN_AN_A
11O1510211010N_AN_AN_AN_A
12O161121,11110N_AN_AN_AN_A
13H4318N_AN_A8.81N_AN_AN_A
14H5318N_AN_A8.81N_AN_AN_A
15H13825N_AN_A3.49N_AN_AN_A
16H11724N_AN_A1.78N_AN_AN_A
17H12724N_AN_A1.78N_AN_AN_A
18H9623N_AN_A1.55N_AN_AN_A
19H10623N_AN_A1.55N_AN_AN_A
20H7522N_AN_A3.16N_AN_AN_A
21H8522N_AN_A3.16N_AN_AN_A
22H6419N_AN_A6.02N_AN_AN_A
23H2217N_AN_A6.2N_AN_AN_A
24H3217N_AN_A6.2N_AN_AN_A
25H1116N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:175.095691299
C13N14 Mass data:181.115820326
C12N15 Mass data:178.086795979
C13N15 Mass data:184.106925006

Miscellanea

Order_Status:DONE
Organism:aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; eco; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hsp64091; human; iloi283942; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgal233150; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; phor53953; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:biocyc
Similar Structure:|cq_00532||cq_00239|
Comments: